CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3D	¹A_1G

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-232.233004
Energy at 298.15K	-232.236083
HF Energy	-232.233004
Nuclear repulsion energy	170.535667

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3023	2910	0.00
2	A₁'	2363	2275	0.00
3	A₁'	1421	1368	0.00
4	A₁'	1289	1241	0.00
5	A₁'	560	539	0.00
6	A₁"	21	20	0.00
7	A₂"	3023	2909	63.93
8	A₂"	2265	2180	4.62
9	A₂"	1414	1362	14.34
10	A₂"	954	918	3.64
11	E'	3079	2963	14.24
11	E'	3079	2963	14.25
12	E'	1475	1419	15.38
12	E'	1475	1419	15.38
13	E'	1054	1014	1.77
13	E'	1054	1014	1.77
14	E'	378	364	4.70
14	E'	378	364	4.70
15	E'	101	97	7.58
15	E'	101	97	7.58
16	E"	3079	2964	0.00
16	E"	3079	2964	0.00
17	E"	1475	1419	0.00
17	E"	1475	1419	0.00
18	E"	1048	1009	0.00
18	E"	1048	1009	0.00
19	E"	526	506	0.00
19	E"	526	506	0.00
20	E"	246	236	0.00
20	E"	246	236	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20624.2 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19852.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP

A	B	C
2.68453	0.03725	0.03725

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.684
C2	0.000	0.000	-0.684
C3	0.000	0.000	1.891
C4	0.000	0.000	-1.891
C5	0.000	0.000	3.347
C6	0.000	0.000	-3.347
H7	0.000	1.020	3.734
H8	-0.883	-0.510	3.734
H9	0.883	-0.510	3.734
H10	0.000	1.020	-3.734
H11	0.883	-0.510	-3.734
H12	-0.883	-0.510	-3.734

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3689	1.2069	2.5758	2.6625	4.0315	3.2152	3.2152	3.2152	4.5343	4.5343	4.5343
C2	1.3689		2.5758	1.2069	4.0315	2.6625	4.5343	4.5343	4.5343	3.2152	3.2152	3.2152
C3	1.2069	2.5758		3.7827	1.4557	5.2383	2.1058	2.1058	2.1058	5.7167	5.7167	5.7167
C4	2.5758	1.2069	3.7827		5.2383	1.4557	5.7167	5.7167	5.7167	2.1058	2.1058	2.1058
C5	2.6625	4.0315	1.4557	5.2383		6.6940	1.0909	1.0909	1.0909	7.1537	7.1537	7.1537
C6	4.0315	2.6625	5.2383	1.4557	6.6940		7.1537	7.1537	7.1537	1.0909	1.0909	1.0909
H7	3.2152	4.5343	2.1058	5.7167	1.0909	7.1537		1.7670	1.7670	7.4672	7.6734	7.6734
H8	3.2152	4.5343	2.1058	5.7167	1.0909	7.1537	1.7670		1.7670	7.6734	7.6734	7.4672
H9	3.2152	4.5343	2.1058	5.7167	1.0909	7.1537	1.7670	1.7670		7.6734	7.4672	7.6734
H10	4.5343	3.2152	5.7167	2.1058	7.1537	1.0909	7.4672	7.6734	7.6734		1.7670	1.7670
H11	4.5343	3.2152	5.7167	2.1058	7.1537	1.0909	7.6734	7.6734	7.4672	1.7670		1.7670
H12	4.5343	3.2152	5.7167	2.1058	7.1537	1.0909	7.6734	7.4672	7.6734	1.7670	1.7670

picture of 2,4-Hexadiyne state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	110.754	C3	C5	H8	110.754
C3	C5	H9	110.754	C4	C6	H10	110.754
C4	C6	H11	110.754	C4	C6	H12	110.754
H7	C5	H8	108.158	H7	C5	H9	108.158
H8	C5	H9	108.158	H10	C6	H11	108.158
H10	C6	H12	108.158	H11	C6	H12	108.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	0.026
3	C	-0.114
4	C	-0.114
5	C	-0.253
6	C	-0.253
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.853	0.000	0.000
y	0.000	-36.853	0.000
z	0.000	0.000	-20.101

Traceless
	x	y	z
x	-8.376	0.000	0.000
y	0.000	-8.376	0.000
z	0.000	0.000	16.751

Polar
3z²-r²	33.502
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.702	0.000	0.000
y	0.000	6.702	0.000
z	0.000	0.000	22.001

<r²> (average value of r²) Å²

<r²>	291.980
(<r²>)^1/2	17.087

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-232.233003
Energy at 298.15K	-232.236078
HF Energy	-232.233003
Nuclear repulsion energy	170.541758

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	2963	0.00
2	A	3078	2963	14.27
3	A	3023	2910	0.00
4	A	2364	2276	0.00
5	A	1475	1420	15.41
6	A	1475	1419	0.00
7	A	1421	1368	0.00
8	A	1289	1241	0.00
9	A	1054	1015	1.78
10	A	1048	1009	0.00
11	A	560	539	0.00
12	A	526	506	0.00
13	A	378	364	4.71
14	A	246	236	0.00
15	A	100	96	7.58
16	A	20	19	0.00
17	B	3078	2963	0.00
18	B	3078	2963	14.29
19	B	3022	2909	64.02
20	B	2266	2181	4.64
21	B	1475	1420	0.00
22	B	1475	1419	15.37
23	B	1415	1362	14.32
24	B	1054	1014	1.77
25	B	1048	1009	0.00
26	B	954	918	3.65
27	B	526	506	0.00
28	B	378	364	4.71
29	B	245	236	0.00
30	B	100	97	7.57

Unscaled Zero Point Vibrational Energy (zpe) 20623.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19852.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP

A	B	C
2.68500	0.03725	0.03725

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.682	-0.003
C2	0.000	-0.682	-0.003
C3	0.000	1.890	-0.002
C4	0.000	-1.890	-0.002
C5	0.000	3.342	0.003
C6	0.000	-3.342	0.003
H7	0.000	3.732	1.023
H8	0.882	3.736	-0.506
H9	-0.882	3.736	-0.506
H10	0.000	-3.732	1.023
H11	-0.882	-3.736	-0.506
H12	0.882	-3.736	-0.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3640	1.2085	2.5724	2.6600	4.0240	3.2174	3.2189	3.2189	4.5312	4.5337	4.5337
C2	1.3640		2.5724	1.2085	4.0240	2.6600	4.5312	4.5337	4.5337	3.2174	3.2189	3.2189
C3	1.2085	2.5724		3.7809	1.4515	5.2324	2.1071	2.1072	2.1072	5.7147	5.7179	5.7179
C4	2.5724	1.2085	3.7809		5.2324	1.4515	5.7147	5.7179	5.7179	2.1071	2.1072	2.1072
C5	2.6600	4.0240	1.4515	5.2324		6.6840	1.0921	1.0921	1.0921	7.1469	7.1512	7.1512
C6	4.0240	2.6600	5.2324	1.4515	6.6840		7.1469	7.1512	7.1512	1.0921	1.0921	1.0921
H7	3.2174	4.5312	2.1071	5.7147	1.0921	7.1469		1.7649	1.7649	7.4634	7.6738	7.6738
H8	3.2189	4.5337	2.1072	5.7179	1.0921	7.1512	1.7649		1.7649	7.6738	7.6783	7.4728
H9	3.2189	4.5337	2.1072	5.7179	1.0921	7.1512	1.7649	1.7649		7.6738	7.4728	7.6783
H10	4.5312	3.2174	5.7147	2.1071	7.1469	1.0921	7.4634	7.6738	7.6738		1.7649	1.7649
H11	4.5337	3.2189	5.7179	2.1072	7.1512	1.0921	7.6738	7.6783	7.4728	1.7649		1.7649
H12	4.5337	3.2189	5.7179	2.1072	7.1512	1.0921	7.6738	7.4728	7.6783	1.7649	1.7649

picture of 2,4-Hexadiyne state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.968	C1	C3	C5	179.860
C2	C1	C3	179.968	C2	C4	C6	179.860
C3	C5	H7	111.079	C3	C5	H8	111.085
C3	C5	H9	111.085	C4	C6	H10	111.079
C4	C6	H11	111.085	C4	C6	H12	111.085
H7	C5	H8	107.814	H7	C5	H9	107.814
H8	C5	H9	107.810	H10	C6	H11	107.814
H10	C6	H12	107.814	H11	C6	H12	107.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	0.026
3	C	-0.114
4	C	-0.114
5	C	-0.253
6	C	-0.253
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.853	0.000	0.000
y	0.000	-20.100	0.000
z	0.000	0.000	-36.852

Traceless
	x	y	z
x	-8.376	0.000	0.000
y	0.000	16.752	0.000
z	0.000	0.000	-8.376

Polar
3z²-r²	-16.752
x²-y²	-16.752
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.702	0.000	0.000
y	0.000	21.999	0.000
z	0.000	0.000	6.702

<r²> (average value of r²) Å²

<r²>	291.965
(<r²>)^1/2	17.087

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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All results from a given calculation for C6H6 (2,4-Hexadiyne)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)